ACCESSION: MSBNK-RIKEN_NPDepo-CB000141
RECORD_TITLE: alloyohimbine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Yohimbinoid alkaloids, Indole alkaloids
CH$NAME: alloyohimbine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.453
CH$SMILES: COC(=O)[C@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1
CH$LINK: CAS
522-94-1
CH$LINK: CHEMSPIDER
107761
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-FJDMERLMSA-N
CH$LINK: PUBCHEM
CID:120716
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pb9-0019000000-dcccc1c92f81b6d5faa9
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
143.4000 666247.5000 52
143.5000 1385698.7500 110
143.6000 2190356.5000 175
143.7000 3696464.5000 297
143.8000 1505907.6250 120
143.9000 1933138.0000 155
144.0000 2087349.1250 167
144.1000 2001743.0000 160
144.2000 1880934.5000 150
144.3000 1694720.8750 135
144.4000 1640517.2500 131
144.5000 988270.5625 78
144.6000 444631.7500 34
144.7000 305421.8125 23
144.8000 289820.6875 22
144.9000 450032.1250 35
145.0000 615443.8750 48
145.1000 337824.1563 26
145.3000 312022.2188 24
211.4000 807257.6875 64
211.5000 1922937.5000 154
211.6000 2529380.5000 203
211.7000 2714594.0000 218
211.8000 2891406.2500 232
211.9000 2905007.5000 233
212.0000 2754796.7500 221
212.1000 2533781.0000 203
212.2000 2972612.0000 238
212.3000 2908807.7500 233
212.4000 2595185.5000 208
212.5000 1345296.0000 107
212.6000 721651.5000 57
212.7000 464433.2188 36
212.8000 1309693.3750 104
212.9000 329623.5000 25
213.1000 361625.7813 28
213.2000 442831.5938 34
213.3000 293620.9375 22
223.5000 371226.4375 28
223.6000 596842.6875 47
223.7000 644246.0000 50
223.8000 848660.6875 67
223.9000 765454.6875 60
224.0000 940867.1875 74
224.1000 926466.2500 73
224.2000 723851.6250 57
224.3000 675448.2500 53
224.4000 642845.9375 50
224.5000 457232.6250 35
224.8000 394828.1563 30
354.2000 375626.8125 29
354.3000 2037545.2500 163
354.4000 7145310.0000 575
354.5000 10005113.0000 806
354.6000 11479019.0000 925
354.7000 12218275.0000 985
354.8000 12064862.0000 972
354.9000 12194469.0000 983
355.0000 12390885.0000 999
355.1000 12082463.0000 974
355.2000 11899052.0000 959
355.3000 11414213.0000 920
355.4000 11106593.0000 895
355.5000 9032846.0000 727
355.6000 8243989.0000 664
355.7000 9848503.0000 793
355.8000 7782956.0000 627
355.9000 5095164.5000 410
356.0000 5667204.5000 456
356.1000 6001828.0000 483
356.2000 6198442.0000 499
356.3000 6066434.0000 488
356.4000 5368783.5000 432
356.5000 3674462.2500 295
356.6000 2197357.0000 176
356.7000 2013744.2500 161
356.8000 1674319.5000 134
356.9000 1478705.5000 118
357.0000 1499907.0000 120
357.1000 1647517.6250 131
357.2000 1464504.6250 117
357.3000 1476105.3750 118
357.4000 1352896.6250 108
357.5000 946667.6250 75
357.6000 785856.0625 62
357.7000 310422.1250 24
370.6000 295221.0625 22
370.9000 339624.2500 26
371.0000 276819.7813 21
371.1000 361825.8125 28
386.5000 599642.8750 47
386.6000 1106078.8750 88
386.7000 1194485.3750 95
386.8000 1064676.0000 84
386.9000 1037874.1250 82
387.0000 1264290.1250 101
387.1000 1207886.3750 96
387.2000 1101078.5000 87
387.3000 1021472.9375 81
387.4000 916265.5625 72
387.5000 331423.5938 25
387.6000 341424.4063 26
387.7000 326423.3125 25
387.8000 348024.8438 27
395.7000 305021.8125 23
395.8000 353825.2813 27
395.9000 379227.0625 29
396.0000 619644.2500 49
396.1000 555439.6875 43
396.2000 427230.4688 33
396.3000 421430.0625 33
396.4000 442231.5625 34
396.5000 323823.0938 25
//
